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冠状病毒过山车:严重急性呼吸综合征冠状病毒2(SARS-CoV-2)蛋白质的虚拟现实过山车

Corona VRus Coaster: the virtual reality roller coaster of the proteins of SARS-CoV-2.

作者信息

Seco-González Alejandro, Porto César, Piñeiro Ángel, Garcia-Fandino Rebeca

机构信息

Centro Singular de Investigación en Química Biolóxica e Materiais Moleculares (CIQUS), Departamento de Química Orgánica, Universidade de Santiago de Compostela, Santiago, Spain.

Departamento de Física Aplicada, Facultade de Física, Universidade de Santiago de Compostela, Santiago, Spain.

出版信息

J Mol Model. 2025 Aug 6;31(9):233. doi: 10.1007/s00894-025-06455-z.

Abstract

CONTEXT

The COVID-19 pandemic, caused by SARS-CoV-2, has driven significant research into the virus' structural components to elucidate its infection mechanisms and advance therapeutic strategies. However, the intricate architecture of viral proteins presents challenges for researchers and students in structural biology. To address this, we developed Corona VRus Coaster, a virtual reality (VR) application designed to facilitate molecular visualization. This tool enables immersive exploration of over 2000 viral proteins, including key structures such as the spike protein, nucleocapsid protein, main protease, and RNA-dependent RNA polymerase. Users can "ride" along the molecular backbones of these proteins, offering a distinctive way to explore their three-dimensional organization. Hand-tracking technology provides an intuitive interface for real-time interaction, while multiple visualization and navigation modes enhance the exploration experience. This application offers a novel and engaging approach to structural biology, supporting both research and education by making molecular structures more accessible and interactive. Corona VRus Coaster is available for download at http://mduse.com/coronavruscoaster .

METHODS

Corona VRus Coaster was developed using Unity3D and integrates molecular visualization frameworks such as the Molecular Rift toolkit for VR rendering. Protein structures were sourced from the Protein Data Bank (PDB) and converted into VR-compatible formats using Open Babel and PyMOL. The application employs hand-tracking technology via the Meta Interaction SDK to facilitate direct manipulation of molecular structures. The visualization modes incorporate different molecular representations, including ribbon, surface, and space-filling models, rendered using GPU-accelerated shaders. Navigation is enabled through VR motion controllers and gaze-based selection mechanisms. The modular software architecture allows seamless integration of newly resolved protein structures, ensuring flexibility for future molecular visualization applications.

摘要

背景

由严重急性呼吸综合征冠状病毒2(SARS-CoV-2)引起的2019冠状病毒病(COVID-19)大流行推动了对该病毒结构成分的大量研究,以阐明其感染机制并推进治疗策略。然而,病毒蛋白的复杂结构给结构生物学领域的研究人员和学生带来了挑战。为了解决这一问题,我们开发了“冠状病毒过山车”(Corona VRus Coaster),这是一款旨在促进分子可视化的虚拟现实(VR)应用程序。该工具能够让用户沉浸式探索2000多种病毒蛋白,包括刺突蛋白、核衣壳蛋白、主要蛋白酶和RNA依赖性RNA聚合酶等关键结构。用户可以沿着这些蛋白质的分子主链“乘坐过山车”,提供了一种独特的方式来探索它们的三维结构。手部追踪技术提供了一个直观的实时交互界面,同时多种可视化和导航模式增强了探索体验。该应用程序为结构生物学提供了一种新颖且引人入胜的方法,通过使分子结构更易于访问和交互来支持研究和教育。“冠状病毒过山车”可在http://mduse.com/coronavruscoaster 下载。

方法

“冠状病毒过山车”是使用Unity3D开发的,并集成了诸如用于VR渲染的分子裂谷工具包等分子可视化框架。蛋白质结构来自蛋白质数据库(PDB),并使用开源化学软件包(Open Babel)和分子图形学软件(PyMOL)转换为VR兼容格式。该应用程序通过Meta交互软件开发工具包(Meta Interaction SDK)采用手部追踪技术,以方便对分子结构进行直接操作。可视化模式采用不同的分子表示形式,包括带状、表面和填充空间模型,使用GPU加速着色器进行渲染。通过VR运动控制器和基于凝视的选择机制实现导航。模块化软件架构允许无缝集成新解析的蛋白质结构,确保未来分子可视化应用的灵活性。

https://cdn.ncbi.nlm.nih.gov/pmc/blobs/f37c/12328519/93ca6070e36d/894_2025_6455_Fig1_HTML.jpg

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